(3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione

C22H22N2O4 — CID 46973994

IUPAC(3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCOc1ccc(CC(=O)N2C[C@H]3NC(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc1
InChIInChI=1S/C22H22N2O4/c1-22-13-24(19(25)11-14-7-9-15(28-2)10-8-14)12-18(22)23-21(27)17-6-4-3-5-16(17)20(22)26/h3-10,18H,11-13H2,1-2H3,(H,23,27)/t18-,22+/m1/s1
InChIKeyZKQDWQYBYDEUPT-GCJKJVERSA-N
MW378.43 g/mol
LogP2.08
Rot. Bonds3

About (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione

(3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione (PubChem CID 46973994) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione.

Molecular Properties

Compound Name(3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
PubChem CID46973994
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione
SMILESCOc1ccc(CC(=O)N2C[C@H]3NC(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc1
InChIInChI=1S/C22H22N2O4/c1-22-13-24(19(25)11-14-7-9-15(28-2)10-8-14)12-18(22)23-21(27)17-6-4-3-5-16(17)20(22)26/h3-10,18H,11-13H2,1-2H3,(H,23,27)/t18-,22+/m1/s1
InChIKeyZKQDWQYBYDEUPT-GCJKJVERSA-N
XLogP2.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The IUPAC name of (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione (CID 46973994) is (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione.
What is the SMILES notation for (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The canonical SMILES for (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione is COc1ccc(CC(=O)N2C[C@H]3NC(=O)c4ccccc4C(=O)[C@@]3(C)C2)cc1.
What is the InChIKey of (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
The InChIKey is ZKQDWQYBYDEUPT-GCJKJVERSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-22-13-24(19(25)11-14-7-9-15(28-2)10-8-14)12-18(22)23-21(27)17-6-4-3-5-16(17)20(22)26/h3-10,18H,11-13H2,1-2H3,(H,23,27)/t18-,22+/m1/s1.
What are the key properties of (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione?
(3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione has a molecular weight of 378.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-[2-(4-methoxyphenyl)acetyl]-10a-methyl-1,3,3a,4-tetrahydropyrrolo[3,4-c][2]benzazepine-5,10-dione is sourced from PubChem (CID 46973994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).